3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C27H29ClN6O3 — CID 58628701

About 3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 58628701) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 58628701
• Molecular Formula: C27H29ClN6O3
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.20
• IUPAC Name: 3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: O=C(Nc1ccccc1N1CCN(CCOCCO)CC1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1
• InChI: InChI=1S/C27H29ClN6O3/c28-21-5-3-4-20(18-21)22-19-29-34-9-8-24(30-26(22)34)27(36)31-23-6-1-2-7-25(23)33-12-10-32(11-13-33)14-16-37-17-15-35/h1-9,18-19,35H,10-17H2,(H,31,36)
• InChIKey: OYVZBXVRTMBGKL-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of 3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 58628701) is 3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for 3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for 3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C(Nc1ccccc1N1CCN(CCOCCO)CC1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1.

What is the InChIKey of 3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is OYVZBXVRTMBGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c28-21-5-3-4-20(18-21)22-19-29-34-9-8-24(30-26(22)34)27(36)31-23-6-1-2-7-25(23)33-12-10-32(11-13-33)14-16-37-17-15-35/h1-9,18-19,35H,10-17H2,(H,31,36).

What are the key properties of 3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?

3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 521.02 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-N-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 58628701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).